CID 71308378

C22H16N2NaO7S2 — CID 71308378

IUPAC—
SMILESC=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na]
InChIInChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);
InChIKeyYBKLUTQGHNVYTN-UHFFFAOYSA-N
MW507.50 g/mol
LogP2.57
Rot. Bonds5

About CID 71308378

CID 71308378 (PubChem CID 71308378) has the molecular formula C22H16N2NaO7S2 and a molecular weight of 507.50 g/mol.

Molecular Properties

Compound NameCID 71308378
PubChem CID71308378
Molecular FormulaC22H16N2NaO7S2
Molecular Weight507.50 g/mol
Exact Mass507.03
IUPAC Name—
SMILESC=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na]
InChIInChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);
InChIKeyYBKLUTQGHNVYTN-UHFFFAOYSA-N
XLogP2.57
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71308378?
The IUPAC name of CID 71308378 (CID 71308378) is not available.
What is the SMILES notation for CID 71308378?
The canonical SMILES for CID 71308378 is C=CS(=O)(=O)c1cccc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na].
What is the InChIKey of CID 71308378?
The InChIKey is YBKLUTQGHNVYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);.
What are the key properties of CID 71308378?
CID 71308378 has a molecular weight of 507.50 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71308378 is sourced from PubChem (CID 71308378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).